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Chlorine in PDB 7reg: DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228)

Enzymatic activity of DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228)

All present enzymatic activity of DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228):
1.5.1.3;

Protein crystallography data

The structure of DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228), PDB code: 7reg was solved by M.N.Lombardo, D.L.Wright, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.15 / 1.77
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 71.86, 71.86, 119.781, 90, 90, 120
R / Rfree (%) 19 / 22.1

Other elements in 7reg:

The structure of DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228) also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228) (pdb code 7reg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228), PDB code: 7reg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7reg

Go back to Chlorine Binding Sites List in 7reg
Chlorine binding site 1 out of 2 in the DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:33.8
occ:1.00
 CL29 A:4SI201 0.0 33.8 1.0
C28 A:4SI201 1.8 32.0 1.0
C14 A:4SI201 2.7 33.5 1.0
C27 A:4SI201 2.7 32.5 1.0
C13 A:4SI201 3.0 30.3 1.0
O2D A:NAP202 3.5 32.3 1.0
C30 A:4SI201 3.9 29.6 1.0
CB A:SER50 3.9 29.5 1.0
C2D A:NAP202 4.0 25.4 1.0
C26 A:4SI201 4.0 34.7 1.0
C15 A:4SI201 4.0 34.3 1.0
C6N A:NAP202 4.1 21.8 1.0
CG2 A:THR47 4.1 21.8 1.0
CD1 A:ILE21 4.2 22.5 1.0
O A:THR47 4.3 23.3 1.0
C12 A:4SI201 4.3 27.5 1.0
C5N A:NAP202 4.3 20.1 1.0
CB A:MET51 4.4 33.1 1.0
CG1 A:ILE21 4.4 22.4 1.0
N A:MET51 4.4 30.3 1.0
N1N A:NAP202 4.5 23.1 1.0
C16 A:4SI201 4.5 38.3 1.0
C A:SER50 4.7 32.6 1.0
OG A:SER50 4.7 37.4 1.0
O A:PRO19 4.7 28.3 1.0
CA A:THR47 4.8 19.5 1.0
CA A:MET51 4.8 31.5 1.0
CB A:THR47 4.9 19.8 1.0
CA A:SER50 4.9 29.5 1.0
C1D A:NAP202 4.9 23.8 1.0
C3D A:NAP202 5.0 26.8 1.0
C A:THR47 5.0 21.8 1.0
OG1 A:THR47 5.0 21.0 1.0

Chlorine binding site 2 out of 2 in 7reg

Go back to Chlorine Binding Sites List in 7reg
Chlorine binding site 2 out of 2 in the DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:33.8
occ:1.00
 CL29 B:4SI201 0.0 33.8 1.0
C28 B:4SI201 1.8 33.8 1.0
C27 B:4SI201 2.7 31.4 1.0
C14 B:4SI201 2.7 28.9 1.0
C13 B:4SI201 3.0 26.3 1.0
CB B:SER50 3.6 36.9 1.0
O2D B:NAP202 3.7 26.5 1.0
C6N B:NAP202 3.9 22.6 1.0
C30 B:4SI201 3.9 24.8 1.0
C26 B:4SI201 4.0 31.2 1.0
C15 B:4SI201 4.1 30.9 1.0
CG2 B:THR47 4.1 24.6 1.0
C2D B:NAP202 4.1 26.1 1.0
O B:THR47 4.2 27.8 1.0
C12 B:4SI201 4.3 26.0 1.0
OG B:SER50 4.4 40.7 1.0
CD1 B:ILE21 4.4 22.2 1.0
C5N B:NAP202 4.4 23.3 1.0
N1N B:NAP202 4.4 24.4 1.0
N B:MET51 4.4 35.6 1.0
CB B:MET51 4.5 32.4 1.0
C B:SER50 4.5 39.1 1.0
C16 B:4SI201 4.5 30.0 1.0
CA B:THR47 4.6 24.3 1.0
CG1 B:ILE21 4.6 21.2 1.0
CA B:SER50 4.7 34.7 1.0
CB B:THR47 4.7 23.5 1.0
CA B:MET51 4.8 35.9 1.0
C B:THR47 4.8 27.3 1.0
OG1 B:THR47 4.9 23.8 1.0
C1D B:NAP202 4.9 23.7 1.0
O B:SER50 5.0 41.4 1.0

Reference:

J.Krucinska, M.N.Lombardo, H.Erlandsen, A.Estrada, D.Si, K.Viswanathan, D.L.Wright. Structure-Guided Functional Studies of Plasmid-Encoded Dihydrofolate Reductases Reveal A Common Mechanism of Trimethoprim Resistance in Gram-Negative Pathogens. Commun Biol V. 5 459 2022.
ISSN: ESSN 2399-3642
PubMed: 35562546
DOI: 10.1038/S42003-022-03384-Y
Page generated: Tue Jul 30 03:35:19 2024

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